(1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid

C33H35ClF3N3O5 — CID 129096206

IUPAC(1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1CC(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CCC4(COC4)C2)C3)=CC[C@H]1C(=O)O
InChIInChI=1S/C33H35ClF3N3O5/c1-18-13-19(5-7-21(18)30(43)44)27-22-8-6-20(28(41)39-12-11-31(15-39)16-45-17-31)14-25(22)40(38-27)29(42)26-23(3-2-4-24(26)34)32(9-10-32)33(35,36)37/h2-5,18,20-21H,6-17H2,1H3,(H,43,44)/t18-,20?,21+/m0/s1
InChIKeyBWFDTUAJGATQEF-MNBHBKLXSA-N
MW646.11 g/mol
LogP5.69
Rot. Bonds5

About (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 129096206) has the molecular formula C33H35ClF3N3O5 and a molecular weight of 646.11 g/mol. Its IUPAC name is (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID129096206
Molecular FormulaC33H35ClF3N3O5
Molecular Weight646.11 g/mol
Exact Mass645.22
IUPAC Name(1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1CC(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CCC4(COC4)C2)C3)=CC[C@H]1C(=O)O
InChIInChI=1S/C33H35ClF3N3O5/c1-18-13-19(5-7-21(18)30(43)44)27-22-8-6-20(28(41)39-12-11-31(15-39)16-45-17-31)14-25(22)40(38-27)29(42)26-23(3-2-4-24(26)34)32(9-10-32)33(35,36)37/h2-5,18,20-21H,6-17H2,1H3,(H,43,44)/t18-,20?,21+/m0/s1
InChIKeyBWFDTUAJGATQEF-MNBHBKLXSA-N
XLogP5.69
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.11
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

US10221142, Example 12A-A
CID 122458016
US10221142, Example 21A
CID 122458080
US10221142, Example 21NN
CID 122492570
US10221142, Example 21E
CID 122492580
US10221142, Example 21R
CID 122492586
US10221142, Example 21N
CID 122492599
US10221142, Example 21I
CID 122492610
US10221142, Example 21J
CID 122492611
US10221142, Example 21G
CID 122492617
US10221142, Example 21Q
CID 122492618
US10221142, Example 21P
CID 122492630
US10221142, Example 21WW
CID 122492636

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid (CID 129096206) is (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid is C[C@H]1CC(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CCC4(COC4)C2)C3)=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BWFDTUAJGATQEF-MNBHBKLXSA-N. The full InChI is InChI=1S/C33H35ClF3N3O5/c1-18-13-19(5-7-21(18)30(43)44)27-22-8-6-20(28(41)39-12-11-31(15-39)16-45-17-31)14-25(22)40(38-27)29(42)26-23(3-2-4-24(26)34)32(9-10-32)33(35,36)37/h2-5,18,20-21H,6-17H2,1H3,(H,43,44)/t18-,20?,21+/m0/s1.
What are the key properties of (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 646.11 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-6-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).